Input 04-lithium.01-ground_state.inp

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84 > Run spack_foss-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
Total energy -4.178845380000000e+00 -4.178845955000000e+00 8.500000000000000e-07 5.749999996140787e-07 PASS
Eigenvalues -1.739077400000000e+00 -1.739077000000000e+00 8.700000000000000e-06 -4.000000000115023e-07 PASS
Hartree 2.706537060000000e+00 2.706538100000000e+00 1.140000000000000e-06 -1.039999999896679e-06 PASS
Int[n*v_xc] -1.309725130000000e+00 -1.309725510000000e+00 1.000000000000000e-06 3.800000001330517e-07 PASS
Exchange -1.002376680000000e+00 -1.002377180000000e+00 1.000000000000000e-06 5.000000000698890e-07 PASS
Correlation -4.057938000000000e-02 -4.057932000000000e-02 1.000000000000000e-06 -5.999999999617422e-08 PASS
Kinetic 5.869305300000000e-01 5.869315500000000e-01 1.120000000000000e-06 -1.020000000018229e-06 PASS
External -6.429357430000000e+00 -6.429358890000000e+00 1.610000000000000e-06 1.460000000008677e-06 PASS
Dipole 3.123260000000000e-07 0.000000000000000e+00 5.000000000000000e-06 3.123260000000000e-07 PASS
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